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Neural Message Passing for Quantum Chemistry

4 April 2017

Justin Gilmer

Papers citing "Neural Message Passing for Quantum Chemistry"

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Vision HgNN: An Electron-Micrograph is Worth Hypergraph of Hypernodes Sakhinana Sagar Srinivas Rajat Kumar Sarkar Sreeja Gangasani Venkataramana Runkana 105 2 0 21 Aug 2024
EMCNet : Graph-Nets for Electron Micrographs Classification Sakhinana Sagar Srinivas Rajat Kumar Sarkar Venkataramana Runkana 96 0 0 21 Aug 2024
Advancements in Molecular Property Prediction: A Survey of Single and Multimodal Approaches Tanya Liyaqat T. Ahmad Chandni Saxena 85 3 0 18 Aug 2024
Distinguish Confusion in Legal Judgment Prediction via Revised Relation Knowledge Nuo Xu Peijie Wang Junzhou Zhao Feiyang Sun Lin Lan Jing Tao Li Pan Xiaohong Guan AILaw 120 2 0 18 Aug 2024
Representation Learning of Geometric Trees Zheng Zhang Allen Zhang Ruth Nelson Giorgio Ascoli Liang Zhao 40 0 0 16 Aug 2024
HyperTaxel: Hyper-Resolution for Taxel-Based Tactile Signals Through Contrastive Learning Hongyu Li Snehal Dikhale Jinda Cui Soshi Iba Nawid Jamali 98 3 0 15 Aug 2024
RTAT: A Robust Two-stage Association Tracker for Multi-Object Tracking Song Guo Rujie Liu N. Abe VOT 78 0 0 14 Aug 2024
Computation-friendly Graph Neural Network Design by Accumulating Knowledge on Large Language Models Jialiang Wang Shimin Di Hanmo Liu Zhili Wang Jiachuan Wang Lei Chen Xiaofang Zhou 83 0 0 13 Aug 2024
Joint Graph Rewiring and Feature Denoising via Spectral Resonance Jonas Linkerhagner Cheng Shi Ivan Dokmanić 239 0 0 13 Aug 2024
Fast-and-Frugal Text-Graph Transformers are Effective Link Predictors Andrei Catalin Coman Christos Theodoropoulos Marie-Francine Moens James Henderson 88 0 0 13 Aug 2024
From Graphs to Qubits: A Critical Review of Quantum Graph Neural Networks Andrea Ceschini Francesco Mauro Francesca De Falco A. Sebastianelli A. Verdone A. Rosato Bertrand Le Saux Massimo Panella Paolo Gamba Silvia Liberata Ullo GNN AI4CE 87 1 0 12 Aug 2024
Implicit Neural Representation For Accurate CFD Flow Field Prediction L. D. Vito Nils Pinnau Simone Dey AI4CE 102 1 0 12 Aug 2024
Body Transformer: Leveraging Robot Embodiment for Policy Learning Carmelo Sferrazza Dun-Ming Huang Fangchen Liu Jongmin Lee Pieter Abbeel LM&Ro 88 14 0 12 Aug 2024
A Methodological Report on Anomaly Detection on Dynamic Knowledge Graphs Xiaohua Lu Leshanshui Yang 84 0 0 12 Aug 2024
LipidBERT: A Lipid Language Model Pre-trained on METiS de novo Lipid Library Tianhao Yu Cai Yao Zhuorui Sun Feng Shi Lin Zhang ... Xicheng Zhang Jiali Zou Wenshou Wang C. Lai Kai Wang 39 3 0 12 Aug 2024
Sampling Foundational Transformer: A Theoretical Perspective Viet Anh Nguyen Minh Lenhat Khoa Nguyen Duong Duc Hieu Dao Huu Hung Truong-Son Hy 110 0 0 11 Aug 2024
Path-LLM: A Shortest-Path-based LLM Learning for Unified Graph Representation Wenbo Shang Xuliang Zhu Xin Huang 102 5 0 10 Aug 2024
Decoding Quantum LDPC Codes Using Graph Neural Networks Vukan Ninkovic O. Kundacina D. Vukobratović Christian Hager Alexandre Graell i Amat GNN 86 6 0 09 Aug 2024
Variational Bayesian Phylogenetic Inference with Semi-implicit Branch Length Distributions Tianyu Xie Frederick A. Matsen IV M. Suchard Cheng Zhang 54 1 0 09 Aug 2024
A Novel Spatiotemporal Coupling Graph Convolutional Network Fanghui Bi 68 0 0 09 Aug 2024
Enhanced Prediction of Multi-Agent Trajectories via Control Inference and State-Space Dynamics Yu Zhang Yongxiang Zou Haoyu Zhang Zeyu Liu Houcheng Li Long Cheng AI4CE 74 1 0 08 Aug 2024
wav2graph: A Framework for Supervised Learning Knowledge Graph from Speech Khai-Nguyen Nguyen Quy-Anh Dang Tan-Hanh Pham Truong-Son Hy 90 0 0 08 Aug 2024
Beyond Over-smoothing: Uncovering the Trainability Challenges in Deep Graph Neural Networks Jie Peng Runlin Lei Zhewei Wei 163 7 0 07 Aug 2024
TSC: A Simple Two-Sided Constraint against Over-Smoothing Furong Peng Kang Liu Xuan Lu Yuhua Qian HongRen Yan Chao Ma 115 0 0 06 Aug 2024
Algorithm-Informed Graph Neural Networks for Leakage Detection and Localization in Water Distribution Networks Zepeng Zhang Olga Fink GNN 103 1 0 05 Aug 2024
MetaEnzyme: Meta Pan-Enzyme Learning for Task-Adaptive Redesign Jiangbin Zheng Han Zhang Qianqing Xu An-Ping Zeng Stan Z. Li 75 3 0 05 Aug 2024
Spatial-temporal Graph Convolutional Networks with Diversified Transformation for Dynamic Graph Representation Learning Ling Wang Yixiang Huang Hao Wu 67 0 0 05 Aug 2024
You Can't Ignore Either: Unifying Structure and Feature Denoising for Robust Graph Learning Tianmeng Yang Jiahao Meng Min Zhou Yaming Yang Yujing Wang Xiangtai Li Yunhai Tong NoLa 79 1 0 01 Aug 2024
Non-convolutional Graph Neural Networks Yuanqing Wang N. Scherer-Negenborn GNN 96 5 0 31 Jul 2024
MART: MultiscAle Relational Transformer Networks for Multi-agent Trajectory Prediction Li Duan Junseok Lee Yeonguk Yu G. Aragon-Camarasa Kyoobin Lee 84 7 0 31 Jul 2024
Unveiling the Potential of Spiking Dynamics in Graph Representation Learning through Spatial-Temporal Normalization and Coding Strategies M. Xu Huifeng Yin Yujie Wu Guoqi Li Faqiang Liu Jing Pei Shuai Zhong Lei Deng 65 0 0 30 Jul 2024
Distribution Learning for Molecular Regression Nima Shoghi Pooya Shoghi Anuroop Sriram Abhishek Das OOD 126 0 0 30 Jul 2024
xAI-Drop: Don't Use What You Cannot Explain Vincenzo Marco De Luca Antonio Longa Andrea Passerini Pietro Lio 116 0 0 29 Jul 2024
RelBench: A Benchmark for Deep Learning on Relational Databases Joshua Robinson Rishabh Ranjan Weihua Hu Kexin Huang Jiaqi Han ... J. E. Lenssen Yiwen Yuan Zecheng Zhang Xinwei He J. Leskovec 80 17 0 29 Jul 2024
Decomposing heterogeneous dynamical systems with graph neural networks Cédric Allier Magdalena C. Schneider Michael Innerberger Larissa Heinrich J. Bogovic S. Saalfeld CML AI4CE 78 0 0 27 Jul 2024
Graph Neural Networks for Virtual Sensing in Complex Systems: Addressing Heterogeneous Temporal Dynamics Mengjie Zhao C. Taal Stephan Baggerohr Olga Fink AI4CE 82 3 0 26 Jul 2024
Graph Neural Networks: A suitable Alternative to MLPs in Latent 3D Medical Image Classification? Johannes Kiechle Daniel M. Lang Stefan M. Fischer Lina Felsner J. Peeken Julia A. Schnabel MedIm 70 0 0 24 Jul 2024
Large-scale Time-Varying Portfolio Optimisation using Graph Attention Networks Kamesh Korangi Christophe Mues Cristián Bravo 76 1 0 22 Jul 2024
Diff4VS: HIV-inhibiting Molecules Generation with Classifier Guidance Diffusion for Virtual Screening Jiaqing Lyu Changjie Chen Bing Liang Yijia Zhang 47 1 0 20 Jul 2024
Subgraph Clustering and Atom Learning for Improved Image Classification Aryan Singh Pepijn Van de Ven Ciarán Eising Patrick Denny GNN 45 0 0 20 Jul 2024
Graph Structure Prompt Learning: A Novel Methodology to Improve Performance of Graph Neural Networks Zhenhua Huang Kunhao Li Shaojie Wang Zhaohong Jia Wentao Zhu Sharad Mehrotra GNN 90 0 0 16 Jul 2024
Expanding the Scope: Inductive Knowledge Graph Reasoning with Multi-Starting Progressive Propagation Zhoutian Shao Yuanning Cui Wei Hu ReLM LRM AI4CE 85 0 0 15 Jul 2024
ReactAIvate: A Deep Learning Approach to Predicting Reaction Mechanisms and Unmasking Reactivity Hotspots Ajnabiul Hoque Manajit Das Mayank Baranwal R. B. Sunoj 47 0 0 14 Jul 2024
Metric Learning for Clifford Group Equivariant Neural Networks Riccardo Ali Paulina Kulyt.e Haitz Sáez de Ocáriz Borde Pietro Lio 69 0 0 13 Jul 2024
Beyond Euclid: An Illustrated Guide to Modern Machine Learning with Geometric, Topological, and Algebraic Structures Sophia Sanborn Johan Mathe Mathilde Papillon Domas Buracas Hansen Lillemark Christian Shewmake Abby Bertics Xavier Pennec Nina Miolane 94 8 0 12 Jul 2024
GOFA: A Generative One-For-All Model for Joint Graph Language Modeling Lecheng Kong Jiarui Feng Hao Liu Chengsong Huang Jiaxin Huang Yixin Chen Muhan Zhang AI4CE 153 13 0 12 Jul 2024
Robust Generalization of Graph Neural Networks for Carrier Scheduling Daniel F. Perez-Ramirez Carlos Pérez-Penichet N. Tsiftes Dejan Kostic Magnus Boman Thiemo Voigt 51 0 0 11 Jul 2024
Synchronous Diffusion for Unsupervised Smooth Non-Rigid 3D Shape Matching Dongliang Cao Zorah Laehner Florian Bernard DiffM 111 1 0 11 Jul 2024
A review of graph neural network applications in mechanics-related domains Yingxue Zhao Haoran Li Haosu Zhou H. Attar Tobias Pfaff Nan Li AI4CE 138 9 0 10 Jul 2024
Graph Reasoning Networks Markus Zopf Francesco Alesiani GNN NAI AI4CE 71 0 0 08 Jul 2024